ethyl (E)-3-[methoxycarbonyl(methyl)amino]prop-2-enoate

C8H13NO4 — CID 71619831

IUPACethyl (E)-3-[methoxycarbonyl(methyl)amino]prop-2-enoate
SMILESCCOC(=O)/C=C/N(C)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-4-13-7(10)5-6-9(2)8(11)12-3/h5-6H,4H2,1-3H3/b6-5+
InChIKeyBTILTFQCEONZKA-AATRIKPKSA-N
MW187.19 g/mol
LogP0.76
Rot. Bonds3

About ethyl (E)-3-[methoxycarbonyl(methyl)amino]prop-2-enoate

ethyl (E)-3-[methoxycarbonyl(methyl)amino]prop-2-enoate (PubChem CID 71619831) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl (E)-3-[methoxycarbonyl(methyl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[methoxycarbonyl(methyl)amino]prop-2-enoate
PubChem CID71619831
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl (E)-3-[methoxycarbonyl(methyl)amino]prop-2-enoate
SMILESCCOC(=O)/C=C/N(C)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-4-13-7(10)5-6-9(2)8(11)12-3/h5-6H,4H2,1-3H3/b6-5+
InChIKeyBTILTFQCEONZKA-AATRIKPKSA-N
XLogP0.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,2-dimethylhydrazinyl)prop-2-enoate
CID 143226823
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
ethyl 3-[(3,3-dimethylbutan-2-ylideneamino)-methylamino]prop-2-enoate
CID 123748120
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate
CID 163486572
1-O-ethyl 4-O-ethyl (E)-but-2-enedioate
CID 123552962
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
ethyl 3-(N-methylanilino)prop-2-enoate
CID 174882513

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[methoxycarbonyl(methyl)amino]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[methoxycarbonyl(methyl)amino]prop-2-enoate (CID 71619831) is ethyl (E)-3-[methoxycarbonyl(methyl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[methoxycarbonyl(methyl)amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[methoxycarbonyl(methyl)amino]prop-2-enoate is CCOC(=O)/C=C/N(C)C(=O)OC.
What is the InChIKey of ethyl (E)-3-[methoxycarbonyl(methyl)amino]prop-2-enoate?
The InChIKey is BTILTFQCEONZKA-AATRIKPKSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-13-7(10)5-6-9(2)8(11)12-3/h5-6H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-3-[methoxycarbonyl(methyl)amino]prop-2-enoate?
ethyl (E)-3-[methoxycarbonyl(methyl)amino]prop-2-enoate has a molecular weight of 187.19 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[methoxycarbonyl(methyl)amino]prop-2-enoate is sourced from PubChem (CID 71619831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).